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Matrix Exponential Solutions of First-Order Chemical Networks

Gray, Mike (2022) Matrix Exponential Solutions of First-Order Chemical Networks. . (Unpublished) https://resolver.caltech.edu/CaltechAUTHORS:20220415-280954100

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Abstract

The matrix exponential method as implemented in MATLAB is demonstrated as a facile tool for solving the time-dependent concentrations of an arbitrary chemically reactive network modelled as a coupled linear system of first-order differential equations. The method is used to verify a 10 species network incorporating experimentally supplied forward rate constants; and a random 11 species network incorporating both forward and backward rate constants as modelled by semiclassical electron transfer theory. Also demonstrated is the matrix exponential solution in exact arithmetic (via Putzer's algorithm and verified by Laplace transforms) for a chain of three species coupled reversibly.


Item Type:Report or Paper (Discussion Paper)
Related URLs:
URLURL TypeDescription
https://doi.org/10.26434/chemrxiv-2022-pf47rDOIDiscussion Paper
ORCID:
AuthorORCID
Gray, Mike0000-0002-2812-8554
Additional Information:The content is available under CC BY 4.0 License. Feb 02, 2022 Version 1. I would like to thank Harry B. Gray for providing guidance and support throughout this research. We thank Jay R. Winkler for bringing to attention article [8]. The author(s) have declared they have no conflict of interest with regard to this content.
Subject Keywords:matrix exponential; chemical networks; Putzer's algorithm; Laplace transforms; electron transfer
DOI:10.26434/chemrxiv-2022-pf47r
Record Number:CaltechAUTHORS:20220415-280954100
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20220415-280954100
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:114345
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:18 Apr 2022 16:52
Last Modified:18 Apr 2022 16:52

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